8016-9485 Screening compound: N-[4-(morpholine-4-carbonyl)phenyl]-2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

8016-9485 Screening compound: N-[4-(morpholine-4-carbonyl)phenyl]-2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
8016-9485 Screening compound: N-[4-(morpholine-4-carbonyl)phenyl]-2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9485
N-[4-(morpholine-4-carbonyl)phenyl]-2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8016-9485

Molecular Formula

C22H23N5O3S2 (C22 H23 N5 O3 S2)

Compound Name

N-[4-(morpholine-4-carbonyl)phenyl]-2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

IUPAC name

N-[4-(morpholine-4-carbonyl)phenyl]-2-{[4-(prop-2-en-1-yl)-5-(thiophen-2-yl)-4H-124-triazol-3-yl]sulfanyl}acetamide

SMILES

C=CCn1c(SCC(Nc(cc2)ccc2C(N2CCOCC2)=O)=O)nnc1-c1cccs1

InChI

InChI=1S/C22H23N5O3S2/c1-2-9-27-20(18-4-3-14-31-18)24-25-22(27)32-15-19(28)23-17-7-5-16(6-8-17)21(29)26-10-12-30-13-11-26/h2-8,14H,1,9-13,15H2,(H,23,28)

InChI Key

RSBQSCASFJHHLG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05860509

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.515

Distribution Coefficient, logD

2.515

Water Solubility, LogSw

-2.75

Polar Surface Area

72.944

Acid Dissociation Constant (pKa)

10.60

Base Dissociation Constant (pKb)

1.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

8016-9485 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-9485 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9485?
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What is the minimum amount of 8016-9485 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9485
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9485
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8016-9485 available by request